MMsINC Database Search


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MMsINC code: MMs02344649

Type: Neutral
Formula: C₉H₁₄N₄O₄

SMILES:

O1CC(n2cnc(N)c2C(=O)N)C(O)C1CO

InChI:

InChI=1/C9H14N4O4/c10-8-6(9(11)16)13(3-12-8)4-2-17-5(1-14)7(4)15/h3-5,7,14-15H,1-2,10H2,(H2,11,16)/t4-,5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5285 kcal/mol

Physical Properties
Molecular Weight: 242.235 g/mol	logS: -0.20669	SlogP: -2.0472	Reactive groups: 0

Topological Properties
Globularity: 0.161208	Sterimol/B1: 2.47496	Sterimol/B2: 3.62131	Sterimol/B3: 3.91226
Sterimol/B4: 5.39805	Sterimol/L: 12.6429

Surface and Volume Properties
Accessible surface: 428.888	Positive charged surface: 321.515	Negative charged surface: 107.373	Volume: 210
Hydrophobic surface: 151.818	Hydrophilic surface: 277.07

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.